1-[4-[(2S)-2-oxidanyl-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]propan-1-one

Systemtic Name: 1-[4-[(2S)-2-oxidanyl-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]propan-1-one Openeye Name: 1-[4-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]propan-1-one CAS Name: 1-[4-[(2S)-2-hydroxy-3-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]propoxy]phenyl]-1-propanone IUPAC Name: 1-[4-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]propan-1-one Traditional Name: 1-[4-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]propan-1-one Formula: C21H29N3O3+2 MolecularWeight: 371.47326

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)C1=CC=C(C=C1)OCC(C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3)O

Isomeric SMILES

CCC(=O)C1=CC=C(C=C1)OC[C@H](C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3)O

InChI

InChI=1S/C21H27N3O3/c1-2-20(26)17-6-8-19(9-7-17)27-16-18(25)15-23-11-13-24(14-12-23)21-5-3-4-10-22-21/h3-10,18,25H,2,11-16H2,1H3/p+2/t18-/m0/s1